(1R,2R,3S,4R,5S)-4-[6-(dicyclopropylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol

C18H23N5O2 — CID 70677099

IUPAC(1R,2R,3S,4R,5S)-4-[6-(dicyclopropylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESO[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CC3)C3CC3)ncnc21
InChIInChI=1S/C18H23N5O2/c24-15-11-5-10(11)14(16(15)25)23-7-21-13-17(19-6-20-18(13)23)22-12(8-1-2-8)9-3-4-9/h6-12,14-16,24-25H,1-5H2,(H,19,20,22)/t10-,11+,14+,15+,16-/m0/s1
InChIKeyUBNXRZKXIVHACY-WUFOEMFESA-N
MW341.42 g/mol
LogP1.34
Rot. Bonds5

About (1R,2R,3S,4R,5S)-4-[6-(dicyclopropylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol

(1R,2R,3S,4R,5S)-4-[6-(dicyclopropylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 70677099) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-4-[6-(dicyclopropylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-4-[6-(dicyclopropylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
PubChem CID70677099
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name(1R,2R,3S,4R,5S)-4-[6-(dicyclopropylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESO[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CC3)C3CC3)ncnc21
InChIInChI=1S/C18H23N5O2/c24-15-11-5-10(11)14(16(15)25)23-7-21-13-17(19-6-20-18(13)23)22-12(8-1-2-8)9-3-4-9/h6-12,14-16,24-25H,1-5H2,(H,19,20,22)/t10-,11+,14+,15+,16-/m0/s1
InChIKeyUBNXRZKXIVHACY-WUFOEMFESA-N
XLogP1.34
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70676458
(1R,2R,3S,4R,5S)-4-[6-[di(cyclobutyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 155512086
(2R,3R,5R)-2-[6-[di(cyclobutyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162704193
(1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 46844310
4-(7-aminoimidazo[4,5-b]pyridin-3-yl)bicyclo[3.1.0]hexane-2,3-diol
CID 162735464
(1R,2R,3S,4R,5S)-4-[6-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70691614
cis-(1S,3R)-3-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-5-methylcyclopentane-1,2-diol
CID 166570779
(1S,2S,3S,4R)-3-[6-(cyclopropylamino)purin-9-yl]-6,6-bis(hydroxymethyl)bicyclo[2.2.1]heptan-2-ol
CID 11439376
(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 88959674
N-[[[2-chloro-9-[(1S,2R,4S)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-(dicyclopropylmethyl)amino]methyl]benzamide
CID 166570772
(1R,2R,3S,4R,5S)-4-[5-chloro-7-(2,2-difluoroethylamino)-6-fluoroimidazo[4,5-b]pyridin-3-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 162735315
(1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70684947

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-4-[6-(dicyclopropylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1R,2R,3S,4R,5S)-4-[6-(dicyclopropylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol (CID 70677099) is (1R,2R,3S,4R,5S)-4-[6-(dicyclopropylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1R,2R,3S,4R,5S)-4-[6-(dicyclopropylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1R,2R,3S,4R,5S)-4-[6-(dicyclopropylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol is O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CC3)C3CC3)ncnc21.
What is the InChIKey of (1R,2R,3S,4R,5S)-4-[6-(dicyclopropylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is UBNXRZKXIVHACY-WUFOEMFESA-N. The full InChI is InChI=1S/C18H23N5O2/c24-15-11-5-10(11)14(16(15)25)23-7-21-13-17(19-6-20-18(13)23)22-12(8-1-2-8)9-3-4-9/h6-12,14-16,24-25H,1-5H2,(H,19,20,22)/t10-,11+,14+,15+,16-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-4-[6-(dicyclopropylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
(1R,2R,3S,4R,5S)-4-[6-(dicyclopropylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 341.42 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-4-[6-(dicyclopropylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 70677099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).